11-(2-hydroxyethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one
| Internal ID | 6c6319ec-7065-4189-aa2f-5e05dd184286 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 11-(2-hydroxyethyl)-4,4a,6a,6b,8a,11,14a-heptamethyl-2,4,5,6,6a,7,8,9,10,12,12a,13,14,14b-tetradecahydro-1H-picen-3-one |
| SMILES (Canonical) | CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CCO)C)C)C)C)C |
| SMILES (Isomeric) | CC1C(=O)CCC2C1(CCC3C2(CCC4(C3(CCC5(C4CC(CC5)(C)CCO)C)C)C)C)C |
| InChI | InChI=1S/C31H52O2/c1-21-22(33)8-9-23-28(21,4)11-10-24-29(23,5)15-17-31(7)25-20-26(2,18-19-32)12-13-27(25,3)14-16-30(24,31)6/h21,23-25,32H,8-20H2,1-7H3 |
| InChI Key | CAMPYEYUASPOIB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H52O2 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 8.90 |
| Atomic LogP (AlogP) | 7.82 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | - | 0.5772 | 57.72% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6332 | 63.32% |
| OATP2B1 inhibitior | - | 0.5823 | 58.23% |
| OATP1B1 inhibitior | + | 0.9238 | 92.38% |
| OATP1B3 inhibitior | + | 0.9470 | 94.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6936 | 69.36% |
| BSEP inhibitior | + | 0.8672 | 86.72% |
| P-glycoprotein inhibitior | - | 0.6809 | 68.09% |
| P-glycoprotein substrate | - | 0.7460 | 74.60% |
| CYP3A4 substrate | + | 0.6743 | 67.43% |
| CYP2C9 substrate | - | 0.8190 | 81.90% |
| CYP2D6 substrate | - | 0.7841 | 78.41% |
| CYP3A4 inhibition | - | 0.7516 | 75.16% |
| CYP2C9 inhibition | - | 0.6800 | 68.00% |
| CYP2C19 inhibition | - | 0.8739 | 87.39% |
| CYP2D6 inhibition | - | 0.9439 | 94.39% |
| CYP1A2 inhibition | - | 0.5833 | 58.33% |
| CYP2C8 inhibition | - | 0.7270 | 72.70% |
| CYP inhibitory promiscuity | - | 0.9339 | 93.39% |
| UGT catelyzed | - | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.7091 | 70.91% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9043 | 90.43% |
| Skin irritation | - | 0.5344 | 53.44% |
| Skin corrosion | - | 0.9634 | 96.34% |
| Ames mutagenesis | - | 0.7170 | 71.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6753 | 67.53% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7401 | 74.01% |
| skin sensitisation | - | 0.6718 | 67.18% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.5403 | 54.03% |
| Acute Oral Toxicity (c) | III | 0.8648 | 86.48% |
| Estrogen receptor binding | + | 0.7630 | 76.30% |
| Androgen receptor binding | + | 0.6454 | 64.54% |
| Thyroid receptor binding | + | 0.6187 | 61.87% |
| Glucocorticoid receptor binding | + | 0.7556 | 75.56% |
| Aromatase binding | + | 0.7583 | 75.83% |
| PPAR gamma | + | 0.5923 | 59.23% |
| Honey bee toxicity | - | 0.8247 | 82.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8552 | 85.52% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.77% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.67% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.62% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.60% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.46% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.44% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.05% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.78% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 86.59% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.13% | 93.03% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 81.59% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.68% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162820139 |
| LOTUS | LTS0267761 |
| wikiData | Q103817204 |